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Computer-Aided Design and Modeling of Materials at Different Scales
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Computer-Aided Design and Modeling of Materials at Different Scales

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: closed (20 September 2023) | Viewed by 31876

Special Issue Editor

Prof. Evgeny V. Shilko

E-Mail Website
Guest Editor
Tomsk State University, Tomsk, Russian Federation
Interests: computer-aided design; computer modeling; multiscale; computational methods

Special Issue Information

Dear Colleagues,

Currently, the computer-aided design of an internal structure is a key component in the development of materials with standard or new mechanical, thermophysical, chemical, and other properties. Due to the multiscale structure of materials, structural elements of various spatial scales contribute to their macroscopic response. However, for each material, one or several scales (and the corresponding structural elements) can be discerned, whose contribution to the macroscopic behavior and properties determines certain characteristics. Therefore, modern approaches to the design of materials are based on revealing these scales and corresponding structural elements that are capable of determining specified macroscopic mechanical and physicochemical characteristics. A key component of the structure design is in silico study/analysis of the behavior of the material on a scale that determines its macroscopic properties. Computer modeling not only enables better understanding of the advantages and limitations of an existing or proposed design, but also to discover ways to qualitatively change the structure to achieve advanced macroscopic characteristics. In this regard, the development of a methodology for multiscale modeling and design, which allows collating research results at the current scale, to higher structural scales, up to the level of the final product, is highly relevant.
Topics of interest include:

  • Computer structure design providing advanced properties of 3D materials
  • Computer design of surface layers and 2D materials, including their modification by functionalization of individual areas
  • Computer modeling of the behavior of materials and surface layers at the scales that determine the features of macroscopic properties
  • New approaches and methods of multiscale computer modeling and structure design
  • The use of computer modeling to build constitutive laws, which take into account geometry, physical properties and arrangement of structural elements
  • Generative computer-aided design considering multi-physics

The Special Issue is not restricted to the topics mentioned above, but open to contributions in similar relevant areas.

Prof. Evgeny V. Shilko
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • computer-aided design
  • computer modeling
  • advanced materials
  • internal structure
  • multiscale
  • multiphysics
  • computational methods

Published Papers (15 papers)

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Research

16 pages, 1977 KiB  
Article
Automatic Modeller of Textile Yarns at Fibre Level
by Desalegn Beshaw Aychilie, Yordan Kyosev and Mulat Alubel Abtew
Materials 2022, 15(24), 8887; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15248887 - 13 Dec 2022
Viewed by 1655
Abstract
This paper presents a geometrical modelling principle for the modelling of yarns at the fibre level. The woven and the knitted textile structures are built of yarns, which on the other side, are fibrous assemblies. In many yarn and fabric modelling works, yarns [...] Read more.
This paper presents a geometrical modelling principle for the modelling of yarns at the fibre level. The woven and the knitted textile structures are built of yarns, which on the other side, are fibrous assemblies. In many yarn and fabric modelling works, yarns are considered as a single line element; however, most yarns are composed of a number of staple or filament fibres. It is then very important to understand the yarn at the micro level for a better understanding, production and application of the above structures. The current paper aims to present the modelling and implementation of yarn structures at the fibre level using the algorithmic geometrical modelling principle. The research work uses basic assumptions for the building of the models and various implementation issues, connected with the proper representation of the single multi-filament yarns, plied yarns and finally the staple fibre yarns. Except for visualization, the generated yarn models are prepared as a basis for mechanical, thermal, fluid flow and other simulations of textile structures using FEM, CFD and other numerical tools. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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17 pages, 5899 KiB  
Article
DDSM: Design-Oriented Dual-Scale Shape-Material Model for Lattice Material Components
by Chao Feng, Rui Yang, Bin Niu and Xiangpeng Meng
Materials 2022, 15(21), 7428; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15217428 - 23 Oct 2022
Viewed by 1337
Abstract
This paper proposes a new CAD model for the design of lattice material components. The CAD model better captures the user’s design intent and provides a dual-scale framework to represent the geometry and material distribution. Conventional CAD model formats based on B-Rep generate [...] Read more.
This paper proposes a new CAD model for the design of lattice material components. The CAD model better captures the user’s design intent and provides a dual-scale framework to represent the geometry and material distribution. Conventional CAD model formats based on B-Rep generate millions of data files, which also makes design intent and material information missing. In the present work, a new shape-material model for lattice material components is proposed. At the macroscopic scale, a compact face-based non-manifold topological data structure is proposed to express the lattice shape-material information without ambiguity. At the microscopic scale, implicit function is adopted for the representation of lattice material components. Numerical experiments verify that the proposed CAD model provides a powerful support for design intent with minor space costs. Meanwhile, the representation method supports solid modeling queries of geometric and material information on each scale. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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19 pages, 4017 KiB  
Article
Structure, Properties, and Phase Transformations of Water Nanoconfined between Brucite-like Layers: The Role of Wall Surface Polarity
by Alexey A. Tsukanov, Evgeny V. Shilko and Mikhail Popov
Materials 2022, 15(9), 3043; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15093043 - 22 Apr 2022
Cited by 1 | Viewed by 1498
Abstract
The interaction of water with confining surfaces is primarily governed by the wetting properties of the wall material—in particular, whether it is hydrophobic or hydrophilic. The hydrophobicity or hydrophilicity itself is determined primarily by the atomic structure and polarity of the surface groups. [...] Read more.
The interaction of water with confining surfaces is primarily governed by the wetting properties of the wall material—in particular, whether it is hydrophobic or hydrophilic. The hydrophobicity or hydrophilicity itself is determined primarily by the atomic structure and polarity of the surface groups. In the present work, we used molecular dynamics to study the structure and properties of nanoscale water layers confined between layered metal hydroxide surfaces with a brucite-like structure. The influence of the surface polarity of the confining material on the properties of nanoconfined water was studied in the pressure range of 0.1–10 GPa. This pressure range is relevant for many geodynamic phenomena, hydrocarbon recovery, contact spots of tribological systems, and heterogeneous materials under extreme mechanical loading. Two phase transitions were identified in water confined within 2 nm wide slit-shaped nanopores: (1) at p1 = 3.3–3.4 GPa, the liquid transforms to a solid phase with a hexagonal close-packed (HCP) crystal structure, and (2) at p2 = 6.7–7.1 GPa, a further transformation to face-centered cubic (FCC) crystals occurs. It was found that the behavior of the confined water radically changes when the partial charges (and, therefore, the surface polarity) are reduced. In this case, water transforms directly from the liquid phase to an FCC-like phase at 3.2–3.3 GPa. Numerical simulations enabled determination of the amount of hydrogen bonding and diffusivity of nanoconfined water, as well as the relationship between pressure and volumetric strain. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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20 pages, 10983 KiB  
Article
Application of an Artificial Neural Network in the Modelling of Heat Curing Effects on the Strength of Adhesive Joints at Elevated Temperature with Imprecise Adhesive Mix Ratios
by Jakub Szabelski, Robert Karpiński and Anna Machrowska
Materials 2022, 15(3), 721; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15030721 - 18 Jan 2022
Cited by 17 | Viewed by 1313
Abstract
This paper is a discussion of the results of tests intended to (i) estimate the effects of component mix ratios and heat curing of an adhesive joint on the tensile strength, and (ii) to determine the adhesive component mix ratio for which heat [...] Read more.
This paper is a discussion of the results of tests intended to (i) estimate the effects of component mix ratios and heat curing of an adhesive joint on the tensile strength, and (ii) to determine the adhesive component mix ratio for which heat curing is insignificant to the strength of adhesive butt joints. Experimental tests were carried out at ambient temperature and elevated temperature during which adhesive butt joints were loaded with a tensile force until failure. The variables were the mix ratio of epoxy adhesive components and the application of heat holding at the adhesive curing stage. An LSTM (long short-time memory) forecast was used to determine the point corresponding to the mix ratio of adhesive components at which heat holding of the adhesive joint no longer has a positive and significant importance to the final tensile strength of the joint. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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15 pages, 4001 KiB  
Article
Numerical Modeling of Shockwave Treatment of Knee Joint
by Galina Eremina and Alexey Smolin
Materials 2021, 14(24), 7678; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14247678 - 13 Dec 2021
Cited by 5 | Viewed by 2161
Abstract
Arthritis is a degenerative disease that primarily affects the cartilage and meniscus of the knee joint. External acoustic stimulation is used to treat this disease. This article presents a numerical model of the knee joint aimed at the computer-aided study of the regenerative [...] Read more.
Arthritis is a degenerative disease that primarily affects the cartilage and meniscus of the knee joint. External acoustic stimulation is used to treat this disease. This article presents a numerical model of the knee joint aimed at the computer-aided study of the regenerative effects of shockwave treatment. The presented model was verified and validated. A numerical analysis of the conditions for the regeneration of the tissues of the knee joint under shockwave action was conducted. The results allow us to conclude that to obtain the conditions required for the regeneration of cartilage tissues and meniscus (compressive stresses above the threshold value of 0.15 MPa to start the process of chondrogenesis; distortional strains above the threshold value of 0.05% characterized by the beginning of the differentiation of the tissues in large volumes; fluid pressure corresponding to the optimal level of 68 kPa to transfer tissue cells in large volumes), the energy flux density of therapeutic shockwave loading should exceed 0.3 mJ/mm2. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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11 pages, 23489 KiB  
Article
Effect of Excess Atomic Volume on Crack Evolution in a Deformed Iron Single Crystal
by Dmitrij S. Kryzhevich, Aleksandr V. Korchuganov and Konstantin P. Zolnikov
Materials 2021, 14(20), 6124; https://doi.org/10.3390/ma14206124 - 15 Oct 2021
Cited by 2 | Viewed by 1225
Abstract
This paper presents a molecular dynamics study of how the localization and transfer of excess atomic volume by structural defects affects the evolution and self-healing of nanosized cracks in bcc iron single crystals under different mechanical loading conditions at room temperature. It is [...] Read more.
This paper presents a molecular dynamics study of how the localization and transfer of excess atomic volume by structural defects affects the evolution and self-healing of nanosized cracks in bcc iron single crystals under different mechanical loading conditions at room temperature. It is shown that deformation is initially accompanied by a local growth of the atomic volume at the crack tips. The crack growth behavior depends on whether the excess atomic volume can be transferred by structural defects from the crack tips to the free surface or other interfaces. If an edge crack is oriented with respect to the loading direction so that dislocations are not emitted from its tip or only twins are emitted, then the sample undergoes a brittle-ductile fracture. The transfer of the excess atomic volume by dislocations from the crack tips prevents the opening of edge cracks and is an effective healing mechanism for nanocracks in a mechanically loaded material. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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34 pages, 9034 KiB  
Article
Nonlinear Mechanical Effect of Free Water on the Dynamic Compressive Strength and Fracture of High-Strength Concrete
by Evgeny V. Shilko, Igor S. Konovalenko and Ivan S. Konovalenko
Materials 2021, 14(14), 4011; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14144011 - 18 Jul 2021
Cited by 7 | Viewed by 1716
Abstract
It is well-known that the effect of interstitial fluid on the fracture pattern and strength of saturated high-strength concrete is determined by qualitatively different mechanisms at quasi-static and high strain rate loading. This paper shows that the intermediate range of strain rates (10 [...] Read more.
It is well-known that the effect of interstitial fluid on the fracture pattern and strength of saturated high-strength concrete is determined by qualitatively different mechanisms at quasi-static and high strain rate loading. This paper shows that the intermediate range of strain rates (10−4 s−1 < ε˙ < 100 s−1) is also characterized by the presence of a peculiar mechanism of interstitial water effect on the concrete fracture and compressive strength. Using computer simulations, we have shown that such a mechanism is the competition of two oppositely directed processes: deformation of the pore space, which leads to an increase in pore pressure; and pore fluid flow. The balance of these processes can be effectively characterized by the Darcy number, which generalizes the notion of strain rate to fluid-saturated material. We have found that the dependence of the compressive strength of high-strength concrete on the Darcy number is a decreasing sigmoid function. The parameters of this function are determined by both low-scale (capillary) and large-scale (microscopic) pore subsystems in a concrete matrix. The capillary pore network determines the phenomenon of strain-rate sensitivity of fluid-saturated concrete and logistic form of the dependence of compressive strength on strain rate. Microporosity controls the actual boundary of the quasi-static loading regime for fluid-saturated samples and determines localized fracture patterns. The results of the study are relevant to the design of special-purpose concretes, as well as the assessment of the limits of safe impacts on concrete structural elements. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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18 pages, 4787 KiB  
Article
Nonequilibrium Dynamics of a Magnetic Nanocapsule in a Nematic Liquid Crystal
by José Armendáriz and Humberto Híjar
Materials 2021, 14(11), 2886; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14112886 - 27 May 2021
Cited by 1 | Viewed by 2228
Abstract
Colloidal particles in nematic liquid crystals show a beautiful variety of complex phenomena with promising applications. Their dynamical behaviour is determined by topology and interactions with the liquid crystal and external fields. Here, a nematic magnetic nanocapsule reoriented periodically by time-varying magnetic fields [...] Read more.
Colloidal particles in nematic liquid crystals show a beautiful variety of complex phenomena with promising applications. Their dynamical behaviour is determined by topology and interactions with the liquid crystal and external fields. Here, a nematic magnetic nanocapsule reoriented periodically by time-varying magnetic fields is studied using numerical simulations. The approach combines Molecular Dynamics to resolve solute–solvent interactions and Nematic Multiparticle Collision Dynamics to incorporate nematohydrodynamic fields and fluctuations. A Saturn ring defect resulting from homeotropic anchoring conditions surrounds the capsule and rotates together with it. Magnetically induced rotations of the capsule can produce transformations of this topological defect, which changes from a disclination curve to a defect structure extending over the surface of the capsule. Transformations occur for large magnetic fields. At moderate fields, elastic torques prevent changes of the topological defect by tilting the capsule out from the rotation plane of the magnetic field. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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11 pages, 36771 KiB  
Article
Transient Thermomechanical Simulation of 7075 Aluminum Contraction around a SiO2 Microparticle
by Pedro Alejandro Tamayo-Meza, Miguel Ángel Cerro-Ramírez, Emmanuel Alejandro Merchán-Cruz, Usiel Sandino Silva-Rivera, Raúl Rivera-Blas and Luis Armando Flores-Herrera
Materials 2021, 14(1), 134; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14010134 - 30 Dec 2020
Viewed by 1503
Abstract
One important challenge that faces the metallurgic industry turns around the constant increment in the mechanical resistance of certain finished products. Metallurgic advantages can be obtained from the inclusion of microparticles in metallic materials, but this inclusion involves complex challenges as the internal [...] Read more.
One important challenge that faces the metallurgic industry turns around the constant increment in the mechanical resistance of certain finished products. Metallurgic advantages can be obtained from the inclusion of microparticles in metallic materials, but this inclusion involves complex challenges as the internal stress distribution can be modified. In this work, the simulation of a cooling sequence in 7075 aluminum with a SiO2 microparticle is presented. Two models of two-dimensional (2D) type were constructed in ANSYS®2019 with circular and oval shape microparticles located inside the aluminum. Both models were subjected to the same thermomechanical transient analysis to compare the remaining stress distributions around the microparticles after the thermal load and to observe the effect of the geometrical shape. The results show remaining stresses increased in the oval model as a consequence of the geometrical shape modification. After applying a tension load in the analyzed specimens, shear stress concentrations were observed with a higher magnitude around the covertex of the oval shape. The results can be very useful for the creation of materials with controlled remnant stress located in specific or desired locations in the matrix. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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22 pages, 2524 KiB  
Article
Use of Deep Learning Networks and Statistical Modeling to Predict Changes in Mechanical Parameters of Contaminated Bone Cements
by Anna Machrowska, Jakub Szabelski, Robert Karpiński, Przemysław Krakowski, Józef Jonak and Kamil Jonak
Materials 2020, 13(23), 5419; https://0-doi-org.brum.beds.ac.uk/10.3390/ma13235419 - 28 Nov 2020
Cited by 19 | Viewed by 1661
Abstract
The purpose of the study was to test the usefulness of deep learning artificial neural networks and statistical modeling in predicting the strength of bone cements with defects. The defects are related to the introduction of admixtures, such as blood or saline, as [...] Read more.
The purpose of the study was to test the usefulness of deep learning artificial neural networks and statistical modeling in predicting the strength of bone cements with defects. The defects are related to the introduction of admixtures, such as blood or saline, as contaminants into the cement at the preparation stage. Due to the wide range of applications of deep learning, among others in speech recognition, bioinformation processing, and medication design, the extent was checked to which it is possible to obtain information related to the prediction of the compressive strength of bone cements. Development and improvement of deep learning network (DLN) algorithms and statistical modeling in the analysis of changes in the mechanical parameters of the tested materials will enable determining an acceptable margin of error during surgery or cement preparation in relation to the expected strength of the material used to fill bone cavities. The use of the abovementioned computer methods may, therefore, play a significant role in the initial qualitative assessment of the effects of procedures and, thus, mitigation of errors resulting in failure to maintain the required mechanical parameters and patient dissatisfaction. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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12 pages, 3159 KiB  
Article
Computer-Aided Design of Boron Nitride-Based Membranes with Armchair and Zigzag Nanopores for Efficient Water Desalination
by Alexey A. Tsukanov and Evgeny V. Shilko
Materials 2020, 13(22), 5256; https://0-doi-org.brum.beds.ac.uk/10.3390/ma13225256 - 20 Nov 2020
Cited by 4 | Viewed by 2338
Abstract
Recent studies have shown that the use of membranes based on artificial nanoporous materials can be effective for desalination and decontamination of water, separation of ions and gases as well as for solutions to other related problems. Before the expensive stages of synthesis [...] Read more.
Recent studies have shown that the use of membranes based on artificial nanoporous materials can be effective for desalination and decontamination of water, separation of ions and gases as well as for solutions to other related problems. Before the expensive stages of synthesis and experimental testing, the search of the optimal dimensions and geometry of nanopores for the water desalination membranes can be done using computer-aided design. In the present study, we propose and examine the assumption that rectangular nanopores with a high aspect ratio would demonstrate excellent properties in terms of water permeation rate and ion rejection. Using the non-equilibrium molecular dynamic simulations, the properties of promising hexagonal boron nitride (h-BN) membranes with rectangular nanopores were predicted. It has been found that not only the nanopore width but also its design (“armchair” or “zigzag”) determines the permeability and ion selectivity of the h-BN-based membrane. The results show that membranes with a zigzag-like design of nanopores of ~6.5 Å width and the armchair-like nanopores of ~7.5 Å width possess better efficiency compared with other considered geometries. Moreover, the estimated efficiency of these membranes is higher than that of any commercial membranes and many other previously studied single-layer model membranes with other designs of the nanopores. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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13 pages, 6456 KiB  
Article
Simulation of Bullet Fragmentation and Penetration in Granular Media
by Froylan Alonso Soriano-Moranchel, Juan Manuel Sandoval-Pineda, Guadalupe Juliana Gutiérrez-Paredes, Usiel Sandino Silva-Rivera and Luis Armando Flores-Herrera
Materials 2020, 13(22), 5243; https://0-doi-org.brum.beds.ac.uk/10.3390/ma13225243 - 20 Nov 2020
Cited by 10 | Viewed by 3579
Abstract
The aim of this work is to simulate the fragmentation of bullets impacted through granular media, in this case, sand. In order to validate the simulation, a group of experiments were conducted with the sand contained in two different box prototypes. The walls [...] Read more.
The aim of this work is to simulate the fragmentation of bullets impacted through granular media, in this case, sand. In order to validate the simulation, a group of experiments were conducted with the sand contained in two different box prototypes. The walls of the first box were constructed with fiberglass and the second with plywood. The prototypes were subjected to the impact force of bullets fired 15 m away from the box. After the shots, X-ray photographs were taken to observe the penetration depth. Transient numerical analyses were conducted to simulate these physical phenomena by using the smooth particle hydrodynamics (SPH) module of ANSYS® 2019 AUTODYN software. Advantageously, this module considers the granular media as a group of uniform particles capable of transferring kinetic energy during the elastic collision component of an impact. The experimental results demonstrated a reduction in the maximum bullet kinetic energy of 2750 J to 100 J in 0.8 ms. The numerical results compared with the X-ray photographs showed similar results demonstrating the capability of sand to dissipate kinetic energy and the fragmentation of the bullet caused at the moment of impact. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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10 pages, 2191 KiB  
Article
Interplay of Topological States on TI/TCI Interfaces
by Tatiana V. Menshchikova, Sergey V. Eremeev, Vladimir M. Kuznetsov and Evgueni V. Chulkov
Materials 2020, 13(20), 4481; https://0-doi-org.brum.beds.ac.uk/10.3390/ma13204481 - 10 Oct 2020
Cited by 3 | Viewed by 2068
Abstract
Based on first-principles calculations, we study electronic structure of interfaces between a Z2 topological insulator (TI) SnBi2Te4 and a topological crystalline insulator (TCI) SnTe. We consider two interface models characterized by the different atomic structure on the contact of [...] Read more.
Based on first-principles calculations, we study electronic structure of interfaces between a Z2 topological insulator (TI) SnBi2Te4 and a topological crystalline insulator (TCI) SnTe. We consider two interface models characterized by the different atomic structure on the contact of the SnTe(111) and SnBi2Te4(0001) slabs: the model when two materials are connected without intermixing (abrupt type of interface) and the interface model predicted to be realized at epitaxial immersion growth on topological insulator substrates (smooth interface). We find that a strong potential gradient at the abrupt interface leads to the redistribution of the topological states deeper from the interface plane which prevents the annihilation of the Γ¯ Dirac states, predicted earlier. In contrast, a smooth interface is characterized by minor charge transfer, which promotes the strong interplay between TI and TCI Γ¯ Dirac cones leading to their complete annihilation.The M¯ topologically protected Dirac state of SnTe(111) survives irrespective of the interface structure. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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16 pages, 3536 KiB  
Article
A Simple Approach for Generating Random Aggregate Model of Concrete Based on Laguerre Tessellation and Its Application Analyses
by Yutai Guo, Jialong He, Hui Jiang, Yuande Zhou, Feng Jin and Chongmin Song
Materials 2020, 13(17), 3896; https://0-doi-org.brum.beds.ac.uk/10.3390/ma13173896 - 03 Sep 2020
Cited by 4 | Viewed by 2744
Abstract
Generating random aggregate models (RAMs) plays a key role in the mesoscopic modelling of concrete-like composite materials. The arbitrary geometry, wide gradation, and high volume ratio of aggregates pose a great challenge for fast and efficient numerical construction of concrete meso-structures. This paper [...] Read more.
Generating random aggregate models (RAMs) plays a key role in the mesoscopic modelling of concrete-like composite materials. The arbitrary geometry, wide gradation, and high volume ratio of aggregates pose a great challenge for fast and efficient numerical construction of concrete meso-structures. This paper presents a simple strategy for generating RAMs of concrete based on Laguerre tessellation, which mainly consists of three steps: tessellation, geometric smoothing, and scaling. The computer-assisted design (CAD) file of RAMs obtained by the proposed approach can be directly adopted for the construction of random numerical concrete samples. Combined with the image-based octree meshing algorithm, the scaled boundary finite element method (SBFEM) was adopted for an automatic stress analysis of mass concrete samples, and a parametric study was conducted to investigate the meso-structural effects on concrete elasticity properties. The modelling results successfully reproduced the increasing trend of concrete elastic modulus with the grading of coarse aggregates in literature test data and demonstrate the effectiveness of the proposed strategy. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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19 pages, 5386 KiB  
Article
Effect of Cold-Sintering Parameters on Structure, Density, and Topology of Fe–Cu Nanocomposites
by Alexey Tsukanov, Dmitriy Ivonin, Irena Gotman, Elazar Y. Gutmanas, Eugene Grachev, Aleksandr Pervikov and Marat Lerner
Materials 2020, 13(3), 541; https://0-doi-org.brum.beds.ac.uk/10.3390/ma13030541 - 23 Jan 2020
Cited by 8 | Viewed by 3332
Abstract
The design of advanced nanostructured materials with predetermined physical properties requires knowledge of the relationship between these properties and the internal structure of the material at the nanoscale, as well as the dependence of the internal structure on the production (synthesis) parameters. This [...] Read more.
The design of advanced nanostructured materials with predetermined physical properties requires knowledge of the relationship between these properties and the internal structure of the material at the nanoscale, as well as the dependence of the internal structure on the production (synthesis) parameters. This work is the first report of computer-aided analysis of high pressure consolidation (cold sintering) of bimetallic nanoparticles of two immiscible (Fe and Cu) metals using the embedded atom method (EAM). A detailed study of the effect of cold sintering parameters on the internal structure and properties of bulk Fe–Cu nanocomposites was conducted within the limitations of the numerical model. The variation of estimated density and bulk porosity as a function of Fe-to-Cu ratio and consolidation pressure was found in good agreement with the experimental data. For the first time, topological analysis using Minkowski functionals was applied to characterize the internal structure of a bimetallic nanocomposite. The dependence of topological invariants on input processing parameters was described for various components and structural phases. The model presented allows formalizing the relationship between the internal structure and properties of the studied nanocomposites. Based on the obtained topological invariants and Hadwiger’s theorem we propose a new tool for computer-aided design of bimetallic Fe–Cu nanocomposites. Full article
(This article belongs to the Special Issue Computer-Aided Design and Modeling of Materials at Different Scales)
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